Comparison of low-order multireference many-body perturbation theories

Abstract

Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H/sub2, BeH/sub2, CH/sub2, and SiH/sub2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H/supv) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.